(3as,7as)-(9ci)-2,3,3a,6,7,7a-六氢-3a-羟基-7a-甲基-5-(硝基甲基)-1H-茚-1-酮 | 500757-99-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: (3as,7as)-(9ci)-2,3,3a,6,7,7a-六氢-3a-羟基-7a-甲基-5-(硝基甲基)-1H-茚-1-酮
• 英文名称: (3aS,7aS)-3a-hydroxy-7a-methyl-5-nitromethyl-2,3,3a,6,7,7a-hexahydro-1H-inden-1-one
• 英文别名: (3aS,7aS)-3a-Hydroxy-7a-methyl-5-(nitromethyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-1-one；(3aS,7aS)-3a-hydroxy-7a-methyl-5-(nitromethyl)-2,3,6,7-tetrahydroinden-1-one
• CAS: 500757-99-3
• 化学式: C₁₁H₁₅NO₄
• 分子量: 225.244
• InChiKey: BUQLCDHJHRKDMP-MNOVXSKESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.73
• 拓扑面积：
  83.1
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  硝基甲烷 、 (+)-六氢-3a-羟基-7a-甲基-1H-茚-1,5(6H)-二酮 在 乙二胺 作用下， 反应 13.0h， 生成 (3as,7as)-(9ci)-2,3,3a,6,7,7a-六氢-3a-羟基-7a-甲基-5-(硝基甲基)-1H-茚-1-酮 、
  参考文献：
  名称：

  Synthesis of B,B-dinor-B-secosteroids as potential cardenolide analogues

  摘要：

  A novel chemical construction of B,B-dinor-B-secosteroids as simplified cardenolide analogs, starting from the Hajos-Parrish diketone was developed. The synthesis of the equivalent of the steroid A ring was carried out through a Diels-Alder reaction between an appropriate hydroindenyl acrylate derivative and Danishefsky's diene. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(02)01361-3

文献信息

• Synthesis of B,B-dinor-B-secosteroids as potential cardenolide analogues
  作者：Luis G Sevillano、Esther Caballero、Fernando Tomé、Manuel Medarde、Arturo San Feliciano

  DOI：10.1016/s0040-4020(02)01361-3

  日期：2002.12

  A novel chemical construction of B,B-dinor-B-secosteroids as simplified cardenolide analogs, starting from the Hajos-Parrish diketone was developed. The synthesis of the equivalent of the steroid A ring was carried out through a Diels-Alder reaction between an appropriate hydroindenyl acrylate derivative and Danishefsky's diene. (C) 2002 Elsevier Science Ltd. All rights reserved.